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Title: Materials Data on CaFe2BiO6 by Materials Project

Abstract

CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.

Publication Date:
Other Number(s):
mp-1227229
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaFe2BiO6; Bi-Ca-Fe-O
OSTI Identifier:
1749509
DOI:
https://doi.org/10.17188/1749509

Citation Formats

The Materials Project. Materials Data on CaFe2BiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749509.
The Materials Project. Materials Data on CaFe2BiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1749509
The Materials Project. 2020. "Materials Data on CaFe2BiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1749509. https://www.osti.gov/servlets/purl/1749509. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1749509,
title = {Materials Data on CaFe2BiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.},
doi = {10.17188/1749509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}